2-(1H-imidazol-1-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase ID: 339643
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: N1(C(=O)Cn2cncc2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)c1ncccn1)Cn1ccnc1
• InChI: InChI=1S/C18H24N6O/c25-17(13-22-11-7-19-14-22)24-10-4-16(12-24)15-2-8-23(9-3-15)18-20-5-1-6-21-18/h1,5-7,11,14-16H,2-4,8-10,12-13H2
• InChIKey: XIUURSVHSLWSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethanone
• Synonyms: 2-{4-[1-(1H-imidazol-1-ylacetyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.06263992
• LogD (pH = 7.4): 0.52929705
• Log P: 0.5887023
• Molar Refractivity: 96.4056 cm^3
• Polarizability: 36.108692 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.67
• LOG S: -3.48
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4